Abstract
We present a method for the first-principles calculation of the electronic states under strong field and current, which is effective for the bielectrode system with atomic structures around the surface regions. A microscopic electron distribution is calculated self-consistently together with the field and current distributions. In our method the scattering waves are calculated by the step-by-step recursion-matrix method and two different Fermi levels are assigned to each jellium electrode in accord with a given applied bias voltage. The method is applied to the Na/vacuum/Na junction system with a tip structure to mimic the scanning tunneling microscopy (STM). The tip-surface chemical interaction induced by the electric field is clarified and shown to provide a clue for the extreme site specificity of atom extraction by STM.
Keywords
JelliumScatteringQuantum tunnellingCurrent (fluid)Electric fieldScanning tunneling microscopeField (mathematics)Condensed matter physicsElectronElectronic structureField electron emissionPhysicsMatrix (chemical analysis)Atomic physicsMaterials scienceOpticsQuantum mechanics
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Publication Info
- Year
- 1995
- Type
- article
- Volume
- 51
- Issue
- 8
- Pages
- 5278-5290
- Citations
- 190
- Access
- Closed
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Cite This
Kei Hirose,
Masaru Tsukada
(1995).
First-principles calculation of the electronic structure for a bielectrode junction system under strong field and current.
Physical review. B, Condensed matter
, 51
(8)
, 5278-5290.
https://doi.org/10.1103/physrevb.51.5278
Identifiers
- DOI
- 10.1103/physrevb.51.5278